data_YE1 # _chem_comp.id YE1 _chem_comp.name "[(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-4-HYDROXY-3-(PHOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL (3R)-4-({3-[(2-{[(3,5-DIHYDROXYPHENYL)ACETYL]AMINO}ETHYL)AMINO]-3-OXOPROPYL}AMINO)-3-HYDROXY-2,2-DIMETHYL-4-OXOBUTYL DIHYDROGEN DIPHOSPHATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H43 N8 O19 P3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-11-07 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 900.615 _chem_comp.one_letter_code ? _chem_comp.three_letter_code YE1 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal YE1 N1A AN1 N 0 1 Y N N -75.096 34.407 -22.965 1.184 3.267 -6.297 N1A YE1 1 YE1 C2A AC2 C 0 1 Y N N -74.509 35.232 -23.895 0.819 4.569 -6.383 C2A YE1 2 YE1 N3A AN3 N 0 1 Y N N -73.327 35.105 -24.430 0.843 5.521 -5.425 N3A YE1 3 YE1 C4A AC4 C 0 1 Y N N -72.643 34.023 -23.934 1.303 5.013 -4.271 C4A YE1 4 YE1 C5A AC5 C 0 1 Y N N -73.076 33.132 -22.978 1.711 3.711 -4.032 C5A YE1 5 YE1 C6A AC6 C 0 1 Y N N -74.384 33.345 -22.482 1.640 2.823 -5.101 C6A YE1 6 YE1 N6A AN6 N 0 1 N N N -74.963 32.579 -21.586 2.034 1.482 -4.948 N6A YE1 7 YE1 N7A AN7 N 0 1 Y N N -72.113 32.150 -22.706 2.119 3.561 -2.731 N7A YE1 8 YE1 C8A AC8 C 0 1 Y N N -71.108 32.469 -23.530 1.963 4.751 -2.189 C8A YE1 9 YE1 N9A AN9 N 0 1 Y N N -71.374 33.593 -24.270 1.470 5.666 -3.082 N9A YE1 10 YE1 "C1'" C1* C 0 1 N N R -70.508 34.265 -25.218 1.182 7.074 -2.804 "C1'" YE1 11 YE1 "C2'" C2* C 0 1 N N R -69.492 35.028 -24.394 -0.217 7.313 -2.235 "C2'" YE1 12 YE1 "O2'" O2* O 0 1 N N N -70.000 36.326 -24.019 -0.780 8.476 -2.842 "O2'" YE1 13 YE1 "C3'" C3* C 0 1 N N S -68.300 35.104 -25.342 0.054 7.541 -0.760 "C3'" YE1 14 YE1 "O3'" O3* O 0 1 N N N -68.340 36.208 -26.271 -0.926 8.333 -0.123 "O3'" YE1 15 YE1 "P3'" P3* P 0 1 N N N -67.756 37.454 -25.604 -2.450 7.802 -0.121 "P3'" YE1 16 YE1 O7A AO7 O 0 1 N N N -67.800 38.626 -26.589 -3.061 7.607 -1.478 O7A YE1 17 YE1 O8A AO8 O 0 1 N N N -66.307 37.183 -25.195 -3.223 8.848 0.841 O8A YE1 18 YE1 O9A AO9 O 0 1 N N N -68.580 37.802 -24.362 -2.356 6.465 0.785 O9A YE1 19 YE1 "C4'" C4* C 0 1 N N R -68.388 33.727 -26.032 1.412 8.220 -0.782 "C4'" YE1 20 YE1 "O4'" O4* O 0 1 N N N -69.782 33.303 -25.922 2.136 7.580 -1.846 "O4'" YE1 21 YE1 "C5'" C5* C 0 1 N N N -67.485 32.676 -25.436 2.181 8.079 0.520 "C5'" YE1 22 YE1 "O5'" O5* O 0 1 N N N -67.601 32.864 -24.035 3.431 8.735 0.391 "O5'" YE1 23 YE1 P1A AP1 P 0 1 N N S -66.391 32.698 -23.036 4.469 8.748 1.632 P1A YE1 24 YE1 O1A AO1 O 0 1 N N N -66.825 33.043 -21.656 3.614 9.327 2.878 O1A YE1 25 YE1 O2A AO2 O 0 1 N N N -65.206 33.528 -23.343 5.758 9.473 1.376 O2A YE1 26 YE1 O3A AO3 O 0 1 N N N -66.137 31.211 -23.309 4.636 7.179 1.981 O3A YE1 27 YE1 P2A AP2 P 0 1 N N R -65.458 30.167 -22.273 5.279 5.965 1.130 P2A YE1 28 YE1 O4A AO4 O 0 1 N N N -64.746 30.839 -21.133 6.847 6.353 1.048 O4A YE1 29 YE1 O5A AO5 O 0 1 N N N -64.806 29.021 -22.970 4.622 5.699 -0.194 O5A YE1 30 YE1 O6A AO6 O 0 1 N N N -66.513 29.700 -21.119 5.218 4.767 2.210 O6A YE1 31 YE1 C11 C11 C 0 1 N N N -68.905 29.277 -20.735 5.671 3.723 4.382 C11 YE1 32 YE1 C12 C12 C 0 1 N N N -67.752 29.293 -21.749 5.827 4.972 3.480 C12 YE1 33 YE1 C14 C14 C 0 1 N N N -68.497 28.488 -19.506 6.338 2.515 3.680 C14 YE1 34 YE1 C13 C13 C 0 1 N N N -70.052 28.539 -21.424 6.409 3.948 5.716 C13 YE1 35 YE1 C10 C10 C 0 1 N N R -69.278 30.751 -20.449 4.169 3.388 4.623 C10 YE1 36 YE1 O10 O10 O 0 1 N N N -69.691 31.393 -21.681 4.062 2.239 5.459 O10 YE1 37 YE1 C9P PC9 C 0 1 N N N -70.362 30.805 -19.357 3.382 4.499 5.314 C9P YE1 38 YE1 O9P PO9 O 0 1 N N N -70.093 30.622 -18.136 3.334 4.608 6.538 O9P YE1 39 YE1 N8P PN8 N 0 1 N N N -71.693 31.062 -19.704 2.768 5.359 4.417 N8P YE1 40 YE1 C7P PC7 C 0 1 N N N -72.526 31.061 -18.494 1.988 6.503 4.831 C7P YE1 41 YE1 C6P PC6 C 0 1 N N N -73.512 29.989 -18.912 0.531 6.097 5.005 C6P YE1 42 YE1 C5P PC5 C 0 1 N N N -74.724 30.235 -18.059 -0.350 7.260 5.426 C5P YE1 43 YE1 O5P PO5 O 0 1 N N N -74.607 30.339 -16.845 0.078 8.397 5.604 O5P YE1 44 YE1 N4P PN4 N 0 1 N N N -75.995 30.242 -18.643 -1.672 6.869 5.579 N4P YE1 45 YE1 C3P PC3 C 0 1 N N N -76.966 30.412 -17.648 -2.718 7.783 5.976 C3P YE1 46 YE1 C2P PC2 C 0 1 N N N -78.126 29.428 -17.888 -3.377 8.448 4.779 C2P YE1 47 YE1 OAD OAD O 0 1 N N N -80.295 28.874 -19.115 -6.086 7.487 4.911 OAD YE1 48 YE1 CAB CAB C 0 1 N N N -80.365 29.482 -17.833 -5.319 7.086 4.041 CAB YE1 49 YE1 NAA NAA N 0 1 N N N -79.188 29.795 -17.142 -3.996 7.493 3.900 NAA YE1 50 YE1 CAC CAC C 0 1 N N N -81.731 29.818 -17.161 -5.712 6.079 2.977 CAC YE1 51 YE1 CAF CAF C 0 1 Y N N -82.959 29.444 -17.941 -6.157 4.756 3.544 CAF YE1 52 YE1 CAG CAG C 0 1 Y N N -84.183 29.224 -17.302 -5.219 3.755 3.759 CAG YE1 53 YE1 CAE CAE C 0 1 Y N N -82.874 29.303 -19.324 -7.497 4.557 3.842 CAE YE1 54 YE1 CAJ CAJ C 0 1 Y N N -83.991 28.933 -20.061 -7.909 3.332 4.366 CAJ YE1 55 YE1 OAL OAL O 0 1 N N N -83.873 28.723 -21.391 -9.221 3.125 4.663 OAL YE1 56 YE1 CAI CAI C 0 1 Y N N -85.210 28.714 -19.427 -6.976 2.318 4.587 CAI YE1 57 YE1 CAH CAH C 0 1 Y N N -85.307 28.863 -18.045 -5.631 2.530 4.283 CAH YE1 58 YE1 OAK OAK O 0 1 N N N -86.502 28.673 -17.428 -4.721 1.541 4.498 OAK YE1 59 YE1 HC2 HC2 H 0 1 N N N -75.093 36.081 -24.219 0.461 4.891 -7.355 HC2 YE1 60 YE1 HN61 1HN6 H 0 0 N N N -75.110 31.668 -21.971 2.995 1.269 -4.763 HN61 YE1 61 YE1 HN62 2HN6 H 0 0 N N N -74.377 32.509 -20.779 1.369 0.751 -5.118 HN62 YE1 62 YE1 HC8 HC8 H 0 1 N N N -70.190 31.905 -23.604 2.186 5.009 -1.162 HC8 YE1 63 YE1 "H1'" H1* H 0 1 N N N -71.091 34.902 -25.899 1.343 7.593 -3.755 "H1'" YE1 64 YE1 "H2'" H2* H 0 1 N N N -69.236 34.556 -23.434 -0.917 6.491 -2.412 "H2'" YE1 65 YE1 "HO2'" HO2* H 0 0 N N N -70.112 36.363 -23.076 -1.615 8.667 -2.380 "HO2'" YE1 66 YE1 "H3'" H3* H 0 1 N N N -67.348 35.299 -24.826 0.121 6.574 -0.246 "H3'" YE1 67 YE1 HAO8 HAO8 H 0 0 N N N -65.763 37.127 -25.972 -4.194 8.766 0.948 HAO8 YE1 68 YE1 HAO9 HAO9 H 0 0 N N N -68.005 37.874 -23.610 -3.148 5.892 0.869 HAO9 YE1 69 YE1 "H4'" H4* H 0 1 N N N -68.050 33.834 -27.073 1.319 9.286 -1.021 "H4'" YE1 70 YE1 "H5'1" 1H5* H 0 0 N N N -67.804 31.665 -25.729 2.358 7.024 0.749 "H5'1" YE1 71 YE1 "H5'2" 2H5* H 0 0 N N N -66.446 32.772 -25.785 1.626 8.537 1.344 "H5'2" YE1 72 YE1 HAO1 HAO1 H 0 0 N N N -66.063 33.117 -21.093 4.076 9.521 3.721 HAO1 YE1 73 YE1 HAO4 HAO4 H 0 0 N N N -63.836 30.981 -21.367 7.134 7.041 0.412 HAO4 YE1 74 YE1 H121 1H12 H 0 0 N N N -67.994 30.002 -22.554 6.884 5.200 3.305 H121 YE1 75 YE1 H122 2H12 H 0 0 N N N -67.624 28.277 -22.152 5.359 5.850 3.938 H122 YE1 76 YE1 H141 1H14 H 0 0 N N N -68.398 27.424 -19.769 6.201 1.598 4.264 H141 YE1 77 YE1 H142 2H14 H 0 0 N N N -67.533 28.864 -19.132 7.416 2.665 3.555 H142 YE1 78 YE1 H143 3H14 H 0 0 N N N -69.264 28.603 -18.726 5.913 2.345 2.684 H143 YE1 79 YE1 H131 1H13 H 0 0 N N N -70.862 28.362 -20.701 7.491 4.040 5.567 H131 YE1 80 YE1 H132 2H13 H 0 0 N N N -70.432 29.148 -22.257 6.246 3.109 6.403 H132 YE1 81 YE1 H133 3H13 H 0 0 N N N -69.688 27.575 -21.810 6.075 4.865 6.213 H133 YE1 82 YE1 H10 H10 H 0 1 N N N -68.406 31.304 -20.069 3.684 3.141 3.671 H10 YE1 83 YE1 HO10 HO10 H 0 0 N N N -69.781 32.328 -21.537 4.202 2.544 6.369 HO10 YE1 84 YE1 HPN8 HPN8 H 0 0 N N N -72.026 31.222 -20.633 2.885 5.207 3.420 HPN8 YE1 85 YE1 HC71 1HC7 H 0 0 N N N -71.969 30.810 -17.580 2.393 6.896 5.770 HC71 YE1 86 YE1 HC72 2HC7 H 0 0 N N N -72.965 32.031 -18.216 2.080 7.295 4.080 HC72 YE1 87 YE1 HC61 1HC6 H 0 0 N N N -73.757 30.071 -19.981 0.448 5.309 5.764 HC61 YE1 88 YE1 HC62 2HC6 H 0 0 N N N -73.106 28.976 -18.774 0.139 5.689 4.065 HC62 YE1 89 YE1 HPN4 HPN4 H 0 0 N N N -76.182 30.141 -19.620 -1.915 5.899 5.404 HPN4 YE1 90 YE1 HC31 1HC3 H 0 0 N N N -76.518 30.217 -16.662 -2.259 8.537 6.623 HC31 YE1 91 YE1 HC32 2HC3 H 0 0 N N N -77.348 31.443 -17.681 -3.444 7.215 6.566 HC32 YE1 92 YE1 HC21 1HC2 H 0 0 N N N -78.403 29.441 -18.952 -2.652 9.015 4.188 HC21 YE1 93 YE1 HC22 2HC2 H 0 0 N N N -77.811 28.413 -17.604 -4.163 9.132 5.115 HC22 YE1 94 YE1 HNAA HNAA H 0 0 N N N -79.142 30.223 -16.239 -3.442 7.098 3.142 HNAA YE1 95 YE1 HAC1 1HAC H 0 0 N N N -81.761 30.906 -17.005 -4.858 5.923 2.305 HAC1 YE1 96 YE1 HAC2 2HAC H 0 0 N N N -81.767 29.219 -16.239 -6.515 6.509 2.367 HAC2 YE1 97 YE1 HAG HAG H 0 1 N N N -84.258 29.334 -16.230 -4.170 3.918 3.523 HAG YE1 98 YE1 HAE HAE H 0 1 N N N -81.935 29.482 -19.826 -8.227 5.345 3.671 HAE YE1 99 YE1 HOAL HOAL H 0 0 N N N -83.845 29.558 -21.843 -9.669 3.972 4.815 HOAL YE1 100 YE1 HAI HAI H 0 1 N N N -86.078 28.430 -20.004 -7.297 1.364 4.996 HAI YE1 101 YE1 HOAK HOAK H 0 0 N N N -86.370 28.629 -16.488 -4.712 0.924 3.749 HOAK YE1 102 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal YE1 N1A C2A DOUB Y N 1 YE1 N1A C6A SING Y N 2 YE1 C2A N3A SING Y N 3 YE1 C2A HC2 SING N N 4 YE1 N3A C4A DOUB Y N 5 YE1 C4A N9A SING Y N 6 YE1 C4A C5A SING Y N 7 YE1 C5A N7A SING Y N 8 YE1 C5A C6A DOUB Y N 9 YE1 C6A N6A SING N N 10 YE1 N6A HN61 SING N N 11 YE1 N6A HN62 SING N N 12 YE1 N7A C8A DOUB Y N 13 YE1 C8A N9A SING Y N 14 YE1 C8A HC8 SING N N 15 YE1 N9A "C1'" SING N N 16 YE1 "C1'" "O4'" SING N N 17 YE1 "C1'" "C2'" SING N N 18 YE1 "C1'" "H1'" SING N N 19 YE1 "C2'" "C3'" SING N N 20 YE1 "C2'" "O2'" SING N N 21 YE1 "C2'" "H2'" SING N N 22 YE1 "O2'" "HO2'" SING N N 23 YE1 "C3'" "O3'" SING N N 24 YE1 "C3'" "C4'" SING N N 25 YE1 "C3'" "H3'" SING N N 26 YE1 "O3'" "P3'" SING N N 27 YE1 "P3'" O7A DOUB N N 28 YE1 "P3'" O8A SING N N 29 YE1 "P3'" O9A SING N N 30 YE1 O8A HAO8 SING N N 31 YE1 O9A HAO9 SING N N 32 YE1 "C4'" "O4'" SING N N 33 YE1 "C4'" "C5'" SING N N 34 YE1 "C4'" "H4'" SING N N 35 YE1 "C5'" "O5'" SING N N 36 YE1 "C5'" "H5'1" SING N N 37 YE1 "C5'" "H5'2" SING N N 38 YE1 "O5'" P1A SING N N 39 YE1 P1A O2A DOUB N N 40 YE1 P1A O3A SING N N 41 YE1 P1A O1A SING N N 42 YE1 O1A HAO1 SING N N 43 YE1 O3A P2A SING N N 44 YE1 P2A O5A DOUB N N 45 YE1 P2A O4A SING N N 46 YE1 P2A O6A SING N N 47 YE1 O4A HAO4 SING N N 48 YE1 O6A C12 SING N N 49 YE1 C11 C12 SING N N 50 YE1 C11 C13 SING N N 51 YE1 C11 C10 SING N N 52 YE1 C11 C14 SING N N 53 YE1 C12 H121 SING N N 54 YE1 C12 H122 SING N N 55 YE1 C14 H141 SING N N 56 YE1 C14 H142 SING N N 57 YE1 C14 H143 SING N N 58 YE1 C13 H131 SING N N 59 YE1 C13 H132 SING N N 60 YE1 C13 H133 SING N N 61 YE1 C10 O10 SING N N 62 YE1 C10 C9P SING N N 63 YE1 C10 H10 SING N N 64 YE1 O10 HO10 SING N N 65 YE1 C9P N8P SING N N 66 YE1 C9P O9P DOUB N N 67 YE1 N8P C7P SING N N 68 YE1 N8P HPN8 SING N N 69 YE1 C7P C6P SING N N 70 YE1 C7P HC71 SING N N 71 YE1 C7P HC72 SING N N 72 YE1 C6P C5P SING N N 73 YE1 C6P HC61 SING N N 74 YE1 C6P HC62 SING N N 75 YE1 C5P N4P SING N N 76 YE1 C5P O5P DOUB N N 77 YE1 N4P C3P SING N N 78 YE1 N4P HPN4 SING N N 79 YE1 C3P C2P SING N N 80 YE1 C3P HC31 SING N N 81 YE1 C3P HC32 SING N N 82 YE1 C2P NAA SING N N 83 YE1 C2P HC21 SING N N 84 YE1 C2P HC22 SING N N 85 YE1 OAD CAB DOUB N N 86 YE1 CAB CAC SING N N 87 YE1 CAB NAA SING N N 88 YE1 NAA HNAA SING N N 89 YE1 CAC CAF SING N N 90 YE1 CAC HAC1 SING N N 91 YE1 CAC HAC2 SING N N 92 YE1 CAF CAE DOUB Y N 93 YE1 CAF CAG SING Y N 94 YE1 CAG CAH DOUB Y N 95 YE1 CAG HAG SING N N 96 YE1 CAE CAJ SING Y N 97 YE1 CAE HAE SING N N 98 YE1 CAJ OAL SING N N 99 YE1 CAJ CAI DOUB Y N 100 YE1 OAL HOAL SING N N 101 YE1 CAI CAH SING Y N 102 YE1 CAI HAI SING N N 103 YE1 CAH OAK SING N N 104 YE1 OAK HOAK SING N N 105 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor YE1 SMILES ACDLabs 10.04 "O=C(NCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)Cc4cc(O)cc(O)c4" YE1 SMILES_CANONICAL CACTVS 3.341 "CC(C)(CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCNC(=O)Cc4cc(O)cc(O)c4" YE1 SMILES CACTVS 3.341 "CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCNC(=O)Cc4cc(O)cc(O)c4" YE1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)(CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCNC(=O)Cc4cc(cc(c4)O)O)O" YE1 SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCNC(=O)Cc4cc(cc(c4)O)O)O" YE1 InChI InChI 1.03 ;InChI=1S/C29H43N8O19P3/c1-29(2,24(43)27(44)33-4-3-19(40)31-5-6-32-20(41)9-15-7-16(38)10-17(39)8-15)12-53-59(50,51)56-58(48,49)52-11-18-23(55-57(45,46)47)22(42)28(54-18)37-14-36-21-25(30)34-13-35-26(21)37/h7-8,10,13-14,18,22-24,28,38-39,42-43H,3-6,9,11-12H2,1-2H3,(H,31,40)(H,32,41)(H,33,44)(H,48,49)(H,50,51)(H2,30,34,35)(H2,45,46,47)/t18-,22-,23-,24+,28-/m1/s1 ; YE1 InChIKey InChI 1.03 MSJGSRHUBFYIJV-CECATXLMSA-N # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier YE1 "SYSTEMATIC NAME" ACDLabs 10.04 ;[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-4-({3-[(2-{[(3,5-dihydroxyphenyl)acetyl]amino}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl dihydrogen diphosphate (non-preferred name) ; YE1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-oxolan-2-yl]methyl [[(3R)-4-[[3-[2-[2-(3,5-dihydroxyphenyl)ethanoylamino]ethylamino]-3-oxo-propyl]amino]-3-hydroxy-2,2-dimethyl-4-oxo-butoxy]-hydroxy-phosphoryl] hydrogen phosphate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site YE1 "Create component" 2006-11-07 PDBJ YE1 "Modify descriptor" 2011-06-04 RCSB #